Computational Modelling — MOF matrix isolation: Cooperative conformational mobility enables reliable single crystal transformations

Measurement evidence

Computational Modelling

MOF matrix isolation: Cooperative conformational mobility enables reliable single crystal transformations · Peralta R.A., Huxley M.T., Young R.J. et al. · Faraday Discussions · 2021 · 84-99

2 measurement groups · 4 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

GFN2-xTB with CREST; constrained dihedral scans

Me2bpy neutral-acid linker model · Model

Neutral-acid linker conformer search and N-C-C-N dihedral scan.

Context
pristine/model
Measurement source
p010-p014 / journal pages 93-97 · Computational methods · Fig. 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
anti-to-syn energy barrierapproximately 25Text
Approximate
p010 / journal page 93 · Structure analysis · Fig. 3

GFN2-xTB with CREST; constrained dihedral scans

Me4bcppm neutral-acid linker model · Model

Neutral-acid linker conformer search and N-N-N-N dihedral scan.

Context
pristine/model
Measurement source
p010-p014 / journal pages 93-97 · Computational methods · Fig. 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
anti-to-syn energy barrierapproximately 25Text
Approximate
p010 / journal page 93 · Structure analysis · Fig. 3
opposite-direction rotation barriergreater than 34Text
Approximate
p010 / journal page 93 · Structure analysis · Fig. 3
syn-like conformer diversitymore unique conformations of the syn-like arrangement for Me4bcppmText
Qualitative
p010 / journal page 93 · Structure analysis · Fig. 3